相关论文: Graph theoretical approach to evaluate molecular i…

The shift toward more renewable energy sources and distributed generation in smart grids has underscored the significance of modeling and analyzing modern power systems as cyber-physical systems (CPS). This transformation has highlighted…

We formulate the configurational partition function for dendrimers, taking explicit account of their conformations and segmental interactions. Two approximate schemes are presented, one based on the effective dendrimer-dendrimer…

Graph neural networks (GNNs) demonstrate great performance in compound property and activity prediction due to their capability to efficiently learn complex molecular graph structures. However, two main limitations persist including…

The interaction of metals with carbon materials, specifically with graphene, is of importance for various technological applications. In particular, intercalation of alkali metals is believed to provide a means for tuning the electronic…

We study a molecular dimer model that takes higher order interaction term as well as antisymmetric term into account. We mainly focus on the theoretical quantum properties that are of interest. We numerically diagonalize the system and…

Quantum interference (QI) in molecular transport junctions can lead to dramatic reductions of the electron transmission at certain energies. In a recent work [Markussen et al., Nano Lett. 2010, 10, 4260] we showed how the presence of such…

Here we present the entropic dynamics formalism for networks. That is, a framework for the dynamics of graphs meant to represent a network derived from the principle of maximum entropy and the rate of transition is obtained taking into…

We present an ab-initio density function theory to investigate the electronic and magnetic structures of the bilayer graphene with intercalated atoms C, N, and O. The intercalated atom although initially positioned at the middle site of the…

In this paper we study the practicality and usefulness of incorporating distributed representations of graphs into models within the context of drug pair scoring. We argue that the real world growth and update cycles of drug pair scoring…

In this article, microscopic understanding of the surface tension are provided, which needs basic knowledge of thermodynamics, statistical mechanics as well as continuum mechanics. By introducing the intermolecular interaction potential and…

Intramolecular symmetry-adapted perturbation theory (ISAPT) is a method to compute and decompose the noncovalent interaction energy between two molecular fragments A and B connected via a linker C. The existing ISAPT algorithm displays…

We demonstrate that higher-order electric susceptibilities in crystals can be enhanced and understood through nontrivial topological invariants and quantum geometry, using one-dimensional $\pi$-conjugated chains as representative model…

We present a statistical mechanics approximation scheme for the explicit treatment of spacer-mediated configurational correlations among the mesogenic units that form a dimer molecule. The approximation is applied to the description of the…

Torque is ubiquitous in many molecular systems, including collisions, chemical reactions, vibrations, electronic excitations and especially rotor molecules. We present a straightforward theoretical method based on forces acting on atoms and…

Step edges of topological crystalline insulators can be viewed as predecessors of higher-order topology, as they embody one-dimensional edge channels embedded in an effective three-dimensional electronic vacuum emanating from the…

The calculation of the full counting statistics of the charge within a finite interval of an interacting one-dimensional system of electrons is a fundamental, yet as of now unresolved problem. Even in the non-interacting case, charge…

The complexity of highly interconnected systems is rooted in the interwoven architecture defined by its connectivity structure. In this paper, we develop matrix energy of the underlying connectivity structure as a measure of topological…

The electronic properties of interfaces between two different solids can differ strikingly from those of the constituent materials. For instance, metallic conductivity, and even superconductivity, have been recently discovered at interfaces…

Thermal conduction in polymer nanocomposites depends on several parameters including the thermal conductivity and geometrical features of the nanoparticles, the particle loading, their degree of dispersion and formation of a percolating…

We propose a new model for the description of complex granular particles and their interaction in molecular dynamics simulations of granular material in two dimensions. The grains are composed of triangles which are connected by deformable…